General Information of the Compound
| Compound ID |
CP0962292
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| Compound Name |
2-[(3S,6S,9S,11R,26R,29S,32S,35S)-26-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-(2-amino-2-oxo-ethyl)-11-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]carbamoyl]-29-(1H-indol-3-ylmethyl)-32-methyl-6-[(1S)-1-methylpropyl]-2,5,8,15,22,28,31,34-octaoxo-13,24-dithia-1,4,7,10,16,21,27,30,33-nonazabicyclo[33.3.0]octatriacontan-9-yl]acetic acid
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| Formula |
C104H164N34O27S2
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| Molecular Weight |
2386.801
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
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| InChI |
InChI=1S/C104H164N34O27S2/c1-10-53(5)81(98(162)127-64(30-21-37-118-104(112)113)100(164)137-38-23-32-72(137)95(159)133-80(52(3)4)96(160)121-45-75(143)126-63(29-20-36-117-103(110)111)89(153)128-65(85(106)149)40-58-24-13-12-14-25-58)132-76(144)47-120-88(152)62(28-19-35-116-102(108)109)125-74(142)46-122-97(161)84(57(9)140)136-93(157)70-49-167-51-78(146)115-34-18-17-33-114-77(145)50-166-48-69(92(156)135-83(56(8)139)86(107)150)124-67(43-79(147)148)91(155)134-82(54(6)11-2)99(163)130-68(42-73(105)141)101(165)138-39-22-31-71(138)94(158)123-55(7)87(151)129-66(90(154)131-70)41-59-44-119-61-27-16-15-26-60(59)61/h12-16,24-27,44,52-57,62-72,80-84,119,124,139-140H,10-11,17-23,28-43,45-51H2,1-9H3,(H2,105,141)(H2,106,149)(H2,107,150)(H,114,145)(H,115,146)(H,120,152)(H,121,160)(H,122,161)(H,123,158)(H,125,142)(H,126,143)(H,127,162)(H,128,153)(H,129,151)(H,130,163)(H,131,154)(H,132,144)(H,133,159)(H,134,155)(H,135,156)(H,136,157)(H,147,148)(H4,108,109,116)(H4,110,111,117)(H4,112,113,118)/t53-,54-,55-,56+,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,80-,81-,82-,83-,84-/m0/s1
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| InChIKey |
SLSKHTGQVJVVBU-DDTCSOQBSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound